Enhancing d/p-2π* Orbitals Hybridization via Strain Engineering for Efficient CO₂ Photoreduction

Area of Science:

• Materials Science
• Photocatalysis
• Chemical Engineering

Background:

• Solar-driven carbon dioxide (CO2) conversion offers a sustainable route to valuable chemicals.
• Strong CO2 adsorption on catalysts increases activation energy, hindering reaction rates.
• Developing efficient catalysts is crucial for overcoming CO2 conversion limitations.

Purpose of the Study:

• To engineer a strained BiFeO3 material for enhanced CO2 photoconversion.
• To investigate the mechanism of improved CO2 adsorption and activation.
• To accelerate the kinetics of CO2 reduction to valuable products.

Main Methods:

• Synthesis of strained BiFeO3 material.
• Quasi in situ X-ray photoelectron spectroscopy (XPS) and in situ Fourier Transform infrared spectroscopy (FTIR).
• Theoretical calculations to elucidate reaction mechanisms.

Main Results:

• Strained BiFeO3 demonstrated collaborative regulation of d/p-2π* orbitals hybridization.
• Optimized Fe sites enhanced CO2 adsorption and activation, promoting *COOH intermediate formation.
• CO2 photoreduction to CO efficiency increased 12.81-fold compared to the base material.

Conclusions:

• Lattice strain in BiFeO3 effectively accelerates the photoreduction of strongly adsorbed CO2.
• The study provides insights into optimizing catalyst design for efficient CO2 utilization.
• This approach offers a new strategy for rapid CO2 photoreduction processes.